3-bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 78297
• Molecular Formular: C5H3BrClN5
• Molecular Mass: 248.46782
• Monoisotopic Mass: 246.9260348
• SMILES: n1c(nc2c(c1Cl)c(n[nH]2)Br)N
• Canonical SMILES: Nc1nc(Cl)c2c(n1)[nH]nc2Br
• InChI: InChI=1S/C5H3BrClN5/c6-2-1-3(7)9-5(8)10-4(1)12-11-2/h(H3,8,9,10,11,12)
• InChIKey: QOWUSMIVHAPTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 3-bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 6-Amino-3-bromo-4-chloropyrazolo[3,4-d]pyrimidine; 3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidin-6-amine; 6-Amino-3-bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• CAS Number: 1003298-79-0
• MDL Number: MFCD13193632
• PubChem SID: 162043070
• PubChem CID: 51341934

CALCULATED PROPERTIES

• Acid pKa: 8.000153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3872423
• LogD (pH = 7.4): 1.2939633
• Log P: 1.388616
• Molar Refractivity: 51.6675 cm^3
• Polarizability: 18.460506 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267-273 °C; 267-273°C

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C5H3BrClN5

DETAILS

Sigma Aldrich - 731056

Packaging
1 g in glass bottle